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Showing NP-Card for 3-Hydroxyhexadecadienoylcarnitine (NP0339257)

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Record Information
Version2.0
Created at2024-09-11 20:44:01 UTC
Updated at2024-09-11 20:44:01 UTC
NP-MRD IDNP0339257
Secondary Accession NumbersNone
Natural Product Identification
Common Name3-Hydroxyhexadecadienoylcarnitine
DescriptionNot Available
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0339257 (3-Hydroxyhexadecadienoylcarnitine)


  Mrv0541 02251208212D          

 29 28  0  0  1  0            999 V2000
   14.2911   -3.5716    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.0056   -3.1591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5766   -3.1591    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   12.8622   -2.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1641   -3.8736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9891   -2.4446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2911   -4.3966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7201   -3.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4346   -3.1591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4346   -2.3341    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   17.1491   -3.5716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4320   -4.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1464   -4.8091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8609   -4.8091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5754   -4.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2898   -4.8091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0043   -4.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7188   -4.8091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4332   -4.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1477   -4.8091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8622   -4.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5766   -4.8091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5766   -5.6341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2885   -4.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0030   -4.8091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7175   -4.8091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5741   -4.8091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8596   -4.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1477   -5.6341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  1  3  1  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  6  3  1  0  0  0  0
  1  7  1  6  0  0  0
  8  2  1  0  0  0  0
 10  9  1  0  0  0  0
  9 11  2  0  0  0  0
  8  9  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22  7  1  0  0  0  0
 22 23  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 12  1  0  0  0  0
 27 24  1  0  0  0  0
 28 27  1  0  0  0  0
 29 20  1  0  0  0  0
M  CHG  2   3   1  10  -1
M  END
Download

3D MOL for NP0339257 (3-Hydroxyhexadecadienoylcarnitine)

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3D SDF for NP0339257 (3-Hydroxyhexadecadienoylcarnitine)

  Mrv0541 02251208212D          

 29 28  0  0  1  0            999 V2000
   14.2911   -3.5716    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.0056   -3.1591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5766   -3.1591    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   12.8622   -2.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1641   -3.8736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9891   -2.4446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2911   -4.3966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7201   -3.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4346   -3.1591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4346   -2.3341    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   17.1491   -3.5716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4320   -4.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1464   -4.8091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8609   -4.8091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5754   -4.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2898   -4.8091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0043   -4.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7188   -4.8091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4332   -4.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1477   -4.8091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8622   -4.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5766   -4.8091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5766   -5.6341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2885   -4.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0030   -4.8091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7175   -4.8091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5741   -4.8091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8596   -4.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1477   -5.6341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  1  3  1  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  6  3  1  0  0  0  0
  1  7  1  6  0  0  0
  8  2  1  0  0  0  0
 10  9  1  0  0  0  0
  9 11  2  0  0  0  0
  8  9  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22  7  1  0  0  0  0
 22 23  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 12  1  0  0  0  0
 27 24  1  0  0  0  0
 28 27  1  0  0  0  0
 29 20  1  0  0  0  0
M  CHG  2   3   1  10  -1
M  END
> <DATABASE_ID>
NP0339257

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC\C=C/C\C=C/CCCCCC(O)CC(=O)O[C@H]([N+](C)(C)C)CCC([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C23H41NO5/c1-5-6-7-8-9-10-11-12-13-14-15-16-20(25)19-23(28)29-21(24(2,3)4)17-18-22(26)27/h7-8,10-11,20-21,25H,5-6,9,12-19H2,1-4H3/b8-7-,11-10-/t20?,21-/m0/s1

> <INCHI_KEY>
CBBAYEUCTOLHMQ-WLXWJKFFSA-N

> <FORMULA>
C23H41NO5

> <MOLECULAR_WEIGHT>
411.5753

> <EXACT_MASS>
411.298473427

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
49.21244686491637

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4S)-4-{[(9Z,12Z)-3-hydroxyhexadeca-9,12-dienoyl]oxy}-4-(trimethylazaniumyl)butanoate

> <ALOGPS_LOGP>
-0.43

> <JCHEM_LOGP>
0.4049642131949204

> <ALOGPS_LOGS>
-6.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.999794208132137

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.059197530295237

> <JCHEM_PKA_STRONGEST_BASIC>
-2.798890015410258

> <JCHEM_POLAR_SURFACE_AREA>
86.66000000000001

> <JCHEM_REFRACTIVITY>
140.75820000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.79e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4S)-4-{[(9Z,12Z)-3-hydroxyhexadeca-9,12-dienoyl]oxy}-4-(trimethylammonio)butanoate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0339257 (3-Hydroxyhexadecadienoylcarnitine)
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PDB for NP0339257 (3-Hydroxyhexadecadienoylcarnitine)
HEADER    PROTEIN                                 25-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-FEB-12         0                                  
HETATM    1  C   UNK     0      26.677  -6.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      28.010  -5.897   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      25.343  -5.897   0.000  0.00  0.00           N+1
HETATM    4  C   UNK     0      24.009  -5.127   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      24.573  -7.231   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      26.113  -4.563   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      26.677  -8.207   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      29.344  -6.667   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      30.678  -5.897   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      30.678  -4.357   0.000  0.00  0.00           O-1
HETATM   11  O   UNK     0      32.012  -6.667   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      12.006  -8.207   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.340  -8.977   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      14.674  -8.977   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      16.007  -8.207   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      17.341  -8.977   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      18.675  -8.207   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      20.008  -8.977   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      21.342  -8.207   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      22.676  -8.977   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      24.009  -8.207   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      25.343  -8.977   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      25.343 -10.517   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       8.005  -8.207   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.339  -8.977   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.673  -8.977   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.672  -8.977   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.338  -8.207   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      22.676 -10.517   0.000  0.00  0.00           O+0
CONECT    1    2    3    7                                                  
CONECT    2    1    8                                                       
CONECT    3    1    4    5    6                                             
CONECT    4    3                                                            
CONECT    5    3                                                            
CONECT    6    3                                                            
CONECT    7    1   22                                                       
CONECT    8    2    9                                                       
CONECT    9   10   11    8                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12   13   26                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   29                                                  
CONECT   21   20   22                                                       
CONECT   22   21    7   23                                                  
CONECT   23   22                                                            
CONECT   24   25   27                                                       
CONECT   25   24   26                                                       
CONECT   26   25   12                                                       
CONECT   27   24   28                                                       
CONECT   28   27                                                            
CONECT   29   20                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   56    0
END

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3D PDB for NP0339257 (3-Hydroxyhexadecadienoylcarnitine)
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SMILES for NP0339257 (3-Hydroxyhexadecadienoylcarnitine)
CCC\C=C/C\C=C/CCCCCC(O)CC(=O)O[C@H]([N+](C)(C)C)CCC([O-])=O
Download
INCHI for NP0339257 (3-Hydroxyhexadecadienoylcarnitine)
InChI=1S/C23H41NO5/c1-5-6-7-8-9-10-11-12-13-14-15-16-20(25)19-23(28)29-21(24(2,3)4)17-18-22(26)27/h7-8,10-11,20-21,25H,5-6,9,12-19H2,1-4H3/b8-7-,11-10-/t20?,21-/m0/s1
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View in JSmol
Synonyms
ValueSource
3-Hydroxy-9(Z),12(Z)-hexadecadienoylcarnitineHMDB
3-Hydroxy-9,12-hexadecadienoylcarnitineHMDB
3-Hydroxy-9Z,12Z-hexadecadienoylcarnitineHMDB
(4S)-4-{[(9Z,12Z)-3-hydroxyhexadeca-9,12-dienoyl]oxy}-4-(trimethylazaniumyl)butanoic acidGenerator
Chemical FormulaC23H41NO5
Average Mass411.5753 Da
Monoisotopic Mass411.29847 Da
IUPAC Name(4S)-4-{[(9Z,12Z)-3-hydroxyhexadeca-9,12-dienoyl]oxy}-4-(trimethylazaniumyl)butanoate
Traditional Name(4S)-4-{[(9Z,12Z)-3-hydroxyhexadeca-9,12-dienoyl]oxy}-4-(trimethylammonio)butanoate
CAS Registry NumberNot Available
SMILES
CCC\C=C/C\C=C/CCCCCC(O)CC(=O)O[C@H]([N+](C)(C)C)CCC([O-])=O
InChI Identifier
InChI=1S/C23H41NO5/c1-5-6-7-8-9-10-11-12-13-14-15-16-20(25)19-23(28)29-21(24(2,3)4)17-18-22(26)27/h7-8,10-11,20-21,25H,5-6,9,12-19H2,1-4H3/b8-7-,11-10-/t20?,21-/m0/s1
InChI KeyCBBAYEUCTOLHMQ-WLXWJKFFSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as beta hydroxy acids and derivatives. Beta hydroxy acids and derivatives are compounds containing a carboxylic acid substituted with a hydroxyl group on the C3 carbon atom.
KingdomOrganic compounds  
Super ClassOrganic acids and derivatives  
ClassHydroxy acids and derivatives  
Sub ClassBeta hydroxy acids and derivatives  
Direct ParentBeta hydroxy acids and derivatives  
Alternative Parents
Substituents
  • Beta-hydroxy acid
    • 

  • Fatty acid ester
    • 

  • Fatty acyl
    • 

  • Dicarboxylic acid or derivatives
    • 

  • Tetraalkylammonium salt
    • 

  • Carboxylic acid ester
    • 

  • Carboxylic acid salt
    • 

  • Secondary alcohol
    • 

  • Carboxylic acid derivative
    • 

  • Carboxylic acid
    • 

  • Alcohol
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Organic zwitterion
    • 

  • Organic salt
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxide
    • 

  • Organopnictogen compound
    • 

  • Organic oxygen compound
    • 

  • Carbonyl group
    • 

  • Organic nitrogen compound
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-0.43ALOGPS
logP0.4ChemAxon
logS-6.2ALOGPS
pKa (Strongest Acidic)4.06ChemAxon
pKa (Strongest Basic)-2.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area86.66 ŲChemAxon
Rotatable Bond Count18ChemAxon
Refractivity140.76 m³·mol⁻¹ChemAxon
Polarizability49.21 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB029395  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound53481689  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available